[QE-users] Spin Orbit Coupling (SOC) calculation not converging

[1806028 - Md. Nure- Alam-Dipu]

Dear all,
I've been trying to do a spin orbit coupling (SOC) calculation of a hetero structure including 2D WSe2 on CrSnSe3 which involves 22 atoms. I've done collinear scf calculation and used that charge density for the SOC scf calculation. The problem is that the SOC calculation isn't converging. It's giving me either "too many bands are not converged" error or it is starting the iterations and then crashing after 3/4 iterations with extremely high estimated scf accuracy.
Here is the input file:
&CONTROL
    calculation   = "scf"
    etot_conv_thr =  7.34986e-07
    forc_conv_thr =  3.88938e-04
    max_seconds   =  6.32070e+16
    nstep         = 201
    outdir        = "./output"
    prefix        = "pwscf"
    pseudo_dir    = "./pp"
    verbosity     = "high"
/

&SYSTEM
    a                         =  6.60800e+00
    angle1(4)                 =  0.00000e+00
    angle2(4)                 =  0.00000e+00
    c                         =  22
    degauss                   =  0.01
    ecutrho                   =  5.00000e+02
    ecutwfc                   =  5.00000e+01
    lspinorb                  = .TRUE.
    nat                       = 22
    noncolin                  = .TRUE.
    ntyp                      = 5
    occupations               = "smearing"
    smearing                  = "gaussian"
    starting_magnetization(1) =  0.00000e+00
    starting_magnetization(2) =  0.00000e+00
    starting_magnetization(3) =  0.00000e+00
    starting_magnetization(4) =  5.00000e-01
    starting_magnetization(5) =  0.00000e+00
    vdw_corr                  = "DFT-D3"
    lforcet = .true.
/

&ELECTRONS
    conv_thr         =  1.00000e-05
    electron_maxstep = 1001
    mixing_beta      =  1.00000e-01
    startingpot      = "file"
    startingwfc      = "atomic+random"
    diago_david_ndim = 4
/

K_POINTS {automatic}
8  8  1  0 0 0

ATOMIC_SPECIES
W     183.84000  W.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
Se     78.96000  Se.rel-pbe-n-kjpaw_psl.1.0.0.UPF
Sn    118.71000  Sn.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
Cr     51.99610  Cr.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
Se2    78.96000  Se.rel-pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {angstrom}
Se      3.320968   1.899730  20.509972
Se      0.021188   1.901368  20.505840
Se     -1.635643   4.757116  20.506009
Se      1.665784   4.763660  20.505894
W       1.673923   0.943296  18.822292
W       4.972965   0.951723  18.822572
W       3.316615   3.804372  18.822599
W       0.016816   3.807336  18.818434
Se      0.026122   1.895953  17.139140
Se     -1.642632   4.755105  17.139611
Se      1.667899   4.770983  17.140416
Se      3.320796   1.899926  17.133164
Se2     2.591941   0.029162  13.726700
Se2     5.259905   2.284614  13.726937
Se2     1.971730   3.466742  13.725464
Sn      6.578658   0.019180  13.606903
Cr     -0.030144   3.834594  12.127656
Cr      3.273876   1.927112  12.115156
Sn      6.577819   0.019329  10.882331
Se2     3.998048   0.015223  10.518075
Se2     1.255804   2.255759  10.518405
Se2     4.567387   3.510117  10.518214

HUBBARD (ortho-atomic)
U Cr-3d 3.0


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